64460507
  -OEChem-04252403263D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.2226    3.5619   -0.4080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    2.0202    1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -2.3168   -0.2482 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3051   -2.9305    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.5277   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -2.0503    0.0721 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9112    0.6862    0.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3728   -0.2837    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.5201   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.7451    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -0.9113   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -1.9284   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.2196    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.9255    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.3903    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.9209   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.7108   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    1.6005   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.2847   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    1.7106    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -0.1825    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -0.0191    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    1.0289   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    1.0019   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -2.1429    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.3410    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -0.1474   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -1.1178   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596   -2.9412   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.1518    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    2.3648   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    0.0718   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
64460507

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
4
2
8
6
14
5
9
10
11
12
13
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.14
11 -0.29
12 -0.29
13 0.54
14 0.09
15 -0.15
16 0.18
17 0.13
18 -0.15
19 -0.15
2 -0.57
27 0.37
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 -0.52
5 -0.73
6 0.91
7 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
6 14 15 16 17 18 19 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
03D796DB00000001

> <PUBCHEM_MMFF94_ENERGY>
40.3885

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410014308211555590
12173636 292 18047742707270919429
12363563 72 17417806185059285484
12506688 2 18271810176255835218
12553582 1 18335987578979089283
12707595 3 17989205966859765736
12714826 92 18343023276401658617
13296908 3 17917706877542272936
13533116 47 17771630328690744491
13631057 29 18341057388962031814
14115302 16 18336264531270977468
14790565 3 18050852113834084465
16752209 62 18193265295957589841
17804303 29 18413108372834398337
18186145 218 13334740094284566688
19107657 162 18201999915386956310
20281475 54 18413394245361832513
20403669 9 18341613754346070559
20645477 70 18126278890318353879
21665056 4 18050006593138087677
23557571 272 18410004477136903688
23559900 14 18341607076067336640
2748010 2 18196072551323379761
3082319 5 17749114348729201676
314173 41 18120097431530834027
633830 44 15285923494428730220
9709674 26 18342168930439710844

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
8.42
3.25
1.11
3.92
0.08
-0.02
4.45
2.03
-3.29
-0.06
1.14
-0.13
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.136

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$